./iterations/neb0_image02_iter44.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image02

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
78 {} {0.661474929707 0.663487605408 0.000701266984447} Pt1 1.0 1 1
78 {} {0.411621819694 0.913396424116 0.000470039238283} Pt2 1.0 2 1
78 {} {0.411712929476 0.663565944831 0.000774796806162} Pt3 1.0 3 1
78 {} {0.16157992651 0.913486219158 0.000648796253638} Pt4 1.0 4 1
78 {} {0.911749276976 0.413269567901 0.000781310147073} Pt5 1.0 5 1
78 {} {0.91184522734 0.1632995731 0.000898763711991} Pt6 1.0 6 1
78 {} {0.661731270674 0.413414247314 0.000721486699729} Pt7 1.0 7 1
78 {} {0.161706402242 0.163621832306 0.000769623128469} Pt8 1.0 8 1
78 {} {0.911576441613 0.913467563616 0.000776795688276} Pt9 1.0 9 1
78 {} {0.91138538431 0.663440865069 0.000660791840519} Pt10 1.0 10 1
78 {} {0.661607110423 0.913314113223 0.000656399869063} Pt11 1.0 11 1
78 {} {0.161590223176 0.663534759292 0.000690959697024} Pt12 1.0 12 1
78 {} {0.661807388848 0.16316329948 0.000806430905135} Pt13 1.0 13 1
78 {} {0.411791258703 0.413275590274 0.000680017795409} Pt14 1.0 14 1
78 {} {0.411568972566 0.163269095619 0.000859360590398} Pt15 1.0 15 1
78 {} {0.161646588675 0.41321705422 0.00079411794039} Pt16 1.0 16 1
78 {} {0.745053594368 0.746360635977 0.0796738614342} Pt17 1.0 17 1
78 {} {0.74516958345 0.496422888309 0.0796962455347} Pt18 1.0 18 1
78 {} {0.495242817212 0.746547409485 0.0797636377756} Pt19 1.0 19 1
78 {} {-0.00461826732254 0.49628666622 0.0797598341252} Pt20 1.0 20 1
78 {} {0.495197399622 -0.00359913619712 0.079709508603} Pt21 1.0 21 1
78 {} {0.245612816663 0.246913348176 0.0802393702715} Pt22 1.0 22 1
78 {} {0.245348280641 -0.00328885113189 0.0795241595593} Pt23 1.0 23 1
78 {} {-0.00412470807782 0.246725722878 0.0799857228689} Pt24 1.0 24 1
78 {} {0.495407212233 0.496231963412 0.0796292532111} Pt25 1.0 25 1
78 {} {0.245289968832 0.746440996424 0.0795369727672} Pt26 1.0 26 1
78 {} {0.245393252441 0.496263444681 0.0795520562593} Pt27 1.0 27 1
78 {} {-0.00487764567685 0.746218181615 0.079523953349} Pt28 1.0 28 1
78 {} {0.745250272833 0.24646047209 0.0797494421814} Pt29 1.0 29 1
78 {} {0.744908922104 -0.00340401437066 0.0798200831143} Pt30 1.0 30 1
78 {} {0.494979539423 0.24657990635 0.0798192189631} Pt31 1.0 31 1
78 {} {-0.00480092630614 -0.00342717131614 0.0797932026332} Pt32 1.0 32 1
78 {} {0.329107983345 0.329818119266 0.157898870203} Pt33 1.0 33 1
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78 {} {0.0794060307304 0.329521064662 0.158063786293} Pt35 1.0 35 1
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78 {} {0.578750039432 0.82942262129 0.157424184623} Pt38 1.0 38 1
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78 {} {0.911751417994 0.912889512637 0.236830244109} Pt54 1.0 54 1
78 {} {0.90966745198 0.664005578841 0.235542813994} Pt55 1.0 55 1
78 {} {0.661936984706 0.912379564003 0.236742448051} Pt56 1.0 56 1
78 {} {0.162406928743 0.161593681397 0.236905850538} Pt57 1.0 57 1
78 {} {0.911588717464 0.412275776877 0.236829544176} Pt58 1.0 58 1
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78 {} {0.665018529546 0.411763297897 0.236039976823} Pt60 1.0 60 1
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78 {} {0.662329897793 0.66232192755 0.236831588402} Pt64 1.0 64 1
1 {} {0.536308218665 0.390411351254 0.318180344871} H1 1.0 65 1
1 {} {0.445774358287 0.551117429214 0.309778268413} H2 1.0 66 1
1 {} {0.254669525102 0.48926619409 0.323897657655} H3 1.0 67 1
1 {} {0.107533703717 0.618476177942 0.322254271215} H4 1.0 68 1
8 {} {0.437589487874 0.465157205706 0.313668800046} O1 1.0 69 1
8 {} {0.157085172372 0.516587140831 0.320202343362} O2 1.0 70 1
8 {} {0.586778866575 0.413087329643 0.387704379665} O3 1.0 71 1
8 {} {0.324149063965 0.540272822808 0.401534045594} O4 1.0 72 1
16 {} {0.459944981158 0.417199161697 0.402265373585} S 1.0 73 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441737 0 0} {-0.0520749960056 0.104149996591 0} {0 0 0.0344205506509}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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